Delocalization of Quasiparticle Moiré States in Twisted Bilayer hBN.

Twisted bilayers host many emergent phenomena in which the electronic excitations (quasiparticles, QPs) are closely intertwined with the local stacking order. By inspecting twisted hexagonal boron nitride (t-hBN), we show that nonlocal long-range interactions in large twisted systems cannot be reliably described by the local (high-symmetry) stacking and that the band gap variation (typically associated with the moiré excitonic potential) shows multiple minima with variable depth depending on the twist angle. We investigate twist angles of 2.

Efficient Quasiparticle Determination beyond the Diagonal Approximation via Random Compression.

Calculations of excited states in the Green's function formalism often invokes the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. In this paper, we extend the stochastic approaches applied in the many-body perturbation theory and overcome this limitation for large systems in which we are interested in a small subset of states. We separate the problem into a core subspace whose coupling to the remainder of the system environment is stochastically sampled.

Exceptional Spatial Variation of Charge Injection Energies on Plasmonic Surfaces.

Charge injection into a molecule on a metallic interface is a key step in many photoactivated reactions. We employ the many-body perturbation theory and compute the hole and electron injection energies for CO molecule on an Au nanoparticle with ∼3,000 electrons and compare it to results for idealized infinite surfaces. We demonstrate a surprisingly large variation of the injection energy barrier depending on the precise molecular position on the surface.

How Does Gecko Keratin Stick to Hydrophilic and Hydrophobic Surfaces in the Presence and Absence of Water? An Atomistic Molecular Dynamics Investigation.

We developed a united-atom model of gecko keratin to investigate the influence of electrostatic and van der Waals contributions to gecko adhesion in scenarios representing gecko's natural habitats. The keratin model assumes that only intrinsically disordered regions directly contact the surface. Contact angles of two generic substrate surfaces that we created match those previously used in AFM experiments on gecko adhesion.